4-phenyl-2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol

C20H22N4O — CID 171359910

IUPAC4-phenyl-2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol
SMILESOC1(c2ccccc2)CCCC2CN(c3ncnc4[nH]ccc34)CC21
InChIInChI=1S/C20H22N4O/c25-20(15-6-2-1-3-7-15)9-4-5-14-11-24(12-17(14)20)19-16-8-10-21-18(16)22-13-23-19/h1-3,6-8,10,13-14,17,25H,4-5,9,11-12H2,(H,21,22,23)
InChIKeyIRNHOWGDFCGZRV-UHFFFAOYSA-N
MW334.42 g/mol
LogP3.08
Rot. Bonds2

About 4-phenyl-2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol

4-phenyl-2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol (PubChem CID 171359910) has the molecular formula C20H22N4O and a molecular weight of 334.42 g/mol. Its IUPAC name is 4-phenyl-2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol.

Molecular Properties

Compound Name4-phenyl-2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol
PubChem CID171359910
Molecular FormulaC20H22N4O
Molecular Weight334.42 g/mol
Exact Mass334.18
IUPAC Name4-phenyl-2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol
SMILESOC1(c2ccccc2)CCCC2CN(c3ncnc4[nH]ccc34)CC21
InChIInChI=1S/C20H22N4O/c25-20(15-6-2-1-3-7-15)9-4-5-14-11-24(12-17(14)20)19-16-8-10-21-18(16)22-13-23-19/h1-3,6-8,10,13-14,17,25H,4-5,9,11-12H2,(H,21,22,23)
InChIKeyIRNHOWGDFCGZRV-UHFFFAOYSA-N
XLogP3.08
TPSA65.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

phenyl-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone
CID 66887998
phenyl-[(5S)-3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone
CID 70808201
1-cyclopropyl-6-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine
CID 139013262
4-[3-(1-methylpiperidin-4-yl)pyrrolidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine
CID 167838700
2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-6-ol
CID 166235530
2,6-dimethyl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)morpholine
CID 18008420
4-[3-(2-fluorophenyl)pyrrolidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine
CID 70719126
ethane;5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.5]octane-8-carboxylic acid
CID 142408683
(3aR,7aS)-5-methyl-2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one
CID 138386678
4-[3-(2,2-difluoroethyl)azetidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine
CID 138000891
[(3aS,7R,7aR)-7-hydroxy-7-phenyl-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-(6-amino-3-pyridinyl)methanone
CID 135094498
1-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]azetidin-3-ol
CID 167818943

Frequently Asked Questions

What is the IUPAC name of 4-phenyl-2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol?
The IUPAC name of 4-phenyl-2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol (CID 171359910) is 4-phenyl-2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol.
What is the SMILES notation for 4-phenyl-2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol?
The canonical SMILES for 4-phenyl-2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol is OC1(c2ccccc2)CCCC2CN(c3ncnc4[nH]ccc34)CC21.
What is the InChIKey of 4-phenyl-2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol?
The InChIKey is IRNHOWGDFCGZRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O/c25-20(15-6-2-1-3-7-15)9-4-5-14-11-24(12-17(14)20)19-16-8-10-21-18(16)22-13-23-19/h1-3,6-8,10,13-14,17,25H,4-5,9,11-12H2,(H,21,22,23).
What are the key properties of 4-phenyl-2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol?
4-phenyl-2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol has a molecular weight of 334.42 g/mol, XLogP of 3.08, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenyl-2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol is sourced from PubChem (CID 171359910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).